Or, does anybody has experence in producing parameters please tell me if
there's another way to get the following parameters and how to do it?
Thankds a lot!
Regards!
Liu
scopio wrote:
> Dear Amber Users:
>
> I'm using parmcal to get the angle params for Mg-na-ca. I gave the
> bond length of Mg-na and na-ca as the program asked for, then chose to
> callculate the params according to empirical rules. It asked as follows:
> ----
> For Atom A, which is the best type to describe it?
> 1. sp3 nitrogen in amine (X3)
> 2. sp3 nitrogen in amine (X4)
> 3. sp2 nitrogen in double bond group (N=X)
> 4. sp2 nitrogen nitro group (O=N=O)
> 5. sp2 nitrogen in amind group
> 6. sp2 nitrogen in an aromatic ring connected to three atoms
> 7. sp2 nitrogen connected to an aromatic atom
> 8. sp nitrogen
> -----
> But atom A in this case is Mg atom not N atom. I tried to specify the
> type of N atom but it asked me the nigrogen type again for atom B
> which is though really N atom. I have no ideas now. Could anybody
> knows it point me out? Thanks in advance!
>
> Regards!
>
> Liu
>
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Received on Fri Jun 11 2004 - 01:53:01 PDT
